1 compounds in matrix
7 best compound-target hits listed
7 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T06 | T09 | T10 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_116
[H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1
|
0.898 | 0.840 | 7 | 0.84 | 0.84 | 0.85 | 0.77 | 0.90 | 0.89 | 0.79 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -19.8681 | -0.937072 | 13 | 12 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -30.1879 | -1.05766 | 19 | 9 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.5773 | -0.929136 | 19 | 1 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -25.4802 | -1.10523 | 18 | 7 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -22.7183 | -1.00918 | 19 | 7 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.485 | -0.88483 | 14 | 5 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T09 native IFP available |
T09 selection_import_t09 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -22.4014 | -1.01296 | 18 | 6 | Pose |